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Geumsanol D

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID df254b1a-35ba-4751-81ad-2c12a7027bc8
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name [(7R,8R,8aR)-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H30O7/c1-6-12(2)18(24)20(4,25)8-7-15-9-14-10-17(23)21(5,26)19(28-13(3)22)16(14)11-27-15/h7-10,12,16,18-19,24-26H,6,11H2,1-5H3/b8-7+/t12-,16-,18+,19+,20+,21-/m0/s1
InChI Key BTVUENFCNHCCNW-QPOFEPKDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C21H30O7
Molecular Weight 394.50 g/mol
Exact Mass 394.19915329 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.42
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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[(7R,8R,8aR)-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
((7R,8R,8aR)-3-((E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl) acetate
(7R,8R,8AR)-3-((1E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-en-1-yl)-7-hydroxy-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-8-yl acetic acid
(7R,8R,8AR)-3-[(1E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-en-1-yl]-7-hydroxy-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-8-yl acetic acid
RefChem:143068
SCHEMBL24210585
CHEBI:216958

2D Structure

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2D Structure of Geumsanol D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9228 92.28%
Caco-2 - 0.7545 75.45%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7615 76.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8453 84.53%
OATP1B3 inhibitior + 0.8955 89.55%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.5931 59.31%
P-glycoprotein inhibitior - 0.5961 59.61%
P-glycoprotein substrate - 0.5632 56.32%
CYP3A4 substrate + 0.6346 63.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9012 90.12%
CYP3A4 inhibition - 0.7528 75.28%
CYP2C9 inhibition - 0.6549 65.49%
CYP2C19 inhibition - 0.7298 72.98%
CYP2D6 inhibition - 0.9226 92.26%
CYP1A2 inhibition - 0.6555 65.55%
CYP2C8 inhibition - 0.6360 63.60%
CYP inhibitory promiscuity - 0.6790 67.90%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5597 55.97%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9653 96.53%
Skin irritation - 0.6217 62.17%
Skin corrosion - 0.9411 94.11%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4837 48.37%
Micronuclear - 0.5700 57.00%
Hepatotoxicity + 0.6055 60.55%
skin sensitisation - 0.8224 82.24%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6182 61.82%
Acute Oral Toxicity (c) III 0.6880 68.80%
Estrogen receptor binding + 0.7789 77.89%
Androgen receptor binding + 0.6643 66.43%
Thyroid receptor binding + 0.6577 65.77%
Glucocorticoid receptor binding + 0.5519 55.19%
Aromatase binding + 0.5766 57.66%
PPAR gamma - 0.4932 49.32%
Honey bee toxicity - 0.7134 71.34%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9770 97.70%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.29% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.91% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.21% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.74% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.28% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 96.08% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.80% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.94% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 88.96% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.09% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.97% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.79% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.69% 89.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.50% 97.28%
CHEMBL2996 Q05655 Protein kinase C delta 87.12% 97.79%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.69% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.30% 97.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.95% 95.71%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.65% 89.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.36% 96.47%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.87% 92.88%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.83% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.91% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 81.83% 94.73%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.68% 85.31%
CHEMBL5028 O14672 ADAM10 81.12% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 132578871
LOTUS LTS0102916
wikiData Q77564846